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GaSnI2Cl

Alexandria ALEX

Alex-ID: agm005014703 · Space group: Cmcm (#63)

Basic Information

Formula
GaSnI2Cl
Alex-ID
agm005014703
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
359.83
ų
Cell a
4.5469
Å
Cell b
7.7982
Å
Cell c
10.6090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSnI2Cl
Ga
2.00 · 20.0%
Sn
2.00 · 20.0%
I
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.6820
eV/atom
Corrected total energy
-29.5923
eV
Raw total energy
-29.5923
eV

Electronic Structure

Indirect band gap
1.8649
eV
Direct band gap
1.9437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

GaCl2 SnI2 Ga

Computed at

2022-07-04 03:44:49.050800

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014703).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005014703
data_agm005014703
_cell_length_a     4.54693
_cell_length_b     7.79819
_cell_length_c     10.60900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95003
_cell_volume       359.83124
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.28825 0.57650 0.75000 1.00000
  Ga2 Ga 0.71175 0.42350 0.25000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.64432 0.28864 0.55806 1.00000
  I2 I 0.35568 0.71136 0.44194 1.00000
  I3 I 0.35568 0.71136 0.05806 1.00000
  I4 I 0.64432 0.28864 0.94194 1.00000
  Cl1 Cl 0.92031 0.84063 0.75000 1.00000
  Cl2 Cl 0.07969 0.15937 0.25000 1.00000
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